3-fluoro-6-methylidene-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-5,9,10,11-tetrahydroisoquinolino[7,6-c][1,8]naphthyridin-8-one

C28H25F4N5O — CID 166094203

IUPAC3-fluoro-6-methylidene-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-5,9,10,11-tetrahydroisoquinolino[7,6-c][1,8]naphthyridin-8-one
SMILESC=C1Nc2nc(F)c(-c3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)cc2-c2cc3c(cc21)C(=O)NCC3
InChIInChI=1S/C28H25F4N5O/c1-15-18-13-20-17(5-6-33-27(20)38)11-21(18)22-14-19(25(29)35-26(22)34-15)16-3-4-24(23(12-16)28(30,31)32)37-9-7-36(2)8-10-37/h3-4,11-14H,1,5-10H2,2H3,(H,33,38)(H,34,35)
InChIKeyHOIOONTXQJEMFO-UHFFFAOYSA-N
MW523.53 g/mol
LogP5.01
Rot. Bonds2

About 3-fluoro-6-methylidene-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-5,9,10,11-tetrahydroisoquinolino[7,6-c][1,8]naphthyridin-8-one

3-fluoro-6-methylidene-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-5,9,10,11-tetrahydroisoquinolino[7,6-c][1,8]naphthyridin-8-one (PubChem CID 166094203) has the molecular formula C28H25F4N5O and a molecular weight of 523.53 g/mol. Its IUPAC name is 3-fluoro-6-methylidene-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-5,9,10,11-tetrahydroisoquinolino[7,6-c][1,8]naphthyridin-8-one.

Molecular Properties

Compound Name3-fluoro-6-methylidene-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-5,9,10,11-tetrahydroisoquinolino[7,6-c][1,8]naphthyridin-8-one
PubChem CID166094203
Molecular FormulaC28H25F4N5O
Molecular Weight523.53 g/mol
Exact Mass523.20
IUPAC Name3-fluoro-6-methylidene-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-5,9,10,11-tetrahydroisoquinolino[7,6-c][1,8]naphthyridin-8-one
SMILESC=C1Nc2nc(F)c(-c3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)cc2-c2cc3c(cc21)C(=O)NCC3
InChIInChI=1S/C28H25F4N5O/c1-15-18-13-20-17(5-6-33-27(20)38)11-21(18)22-14-19(25(29)35-26(22)34-15)16-3-4-24(23(12-16)28(30,31)32)37-9-7-36(2)8-10-37/h3-4,11-14H,1,5-10H2,2H3,(H,33,38)(H,34,35)
InChIKeyHOIOONTXQJEMFO-UHFFFAOYSA-N
XLogP5.01
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.53
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-methylidene-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-5,9,10,11-tetrahydroisoquinolino[7,6-c][1,8]naphthyridin-8-one?
The IUPAC name of 3-fluoro-6-methylidene-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-5,9,10,11-tetrahydroisoquinolino[7,6-c][1,8]naphthyridin-8-one (CID 166094203) is 3-fluoro-6-methylidene-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-5,9,10,11-tetrahydroisoquinolino[7,6-c][1,8]naphthyridin-8-one.
What is the SMILES notation for 3-fluoro-6-methylidene-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-5,9,10,11-tetrahydroisoquinolino[7,6-c][1,8]naphthyridin-8-one?
The canonical SMILES for 3-fluoro-6-methylidene-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-5,9,10,11-tetrahydroisoquinolino[7,6-c][1,8]naphthyridin-8-one is C=C1Nc2nc(F)c(-c3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)cc2-c2cc3c(cc21)C(=O)NCC3.
What is the InChIKey of 3-fluoro-6-methylidene-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-5,9,10,11-tetrahydroisoquinolino[7,6-c][1,8]naphthyridin-8-one?
The InChIKey is HOIOONTXQJEMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N5O/c1-15-18-13-20-17(5-6-33-27(20)38)11-21(18)22-14-19(25(29)35-26(22)34-15)16-3-4-24(23(12-16)28(30,31)32)37-9-7-36(2)8-10-37/h3-4,11-14H,1,5-10H2,2H3,(H,33,38)(H,34,35).
What are the key properties of 3-fluoro-6-methylidene-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-5,9,10,11-tetrahydroisoquinolino[7,6-c][1,8]naphthyridin-8-one?
3-fluoro-6-methylidene-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-5,9,10,11-tetrahydroisoquinolino[7,6-c][1,8]naphthyridin-8-one has a molecular weight of 523.53 g/mol, XLogP of 5.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-methylidene-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-5,9,10,11-tetrahydroisoquinolino[7,6-c][1,8]naphthyridin-8-one is sourced from PubChem (CID 166094203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).